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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1129
CHEMBL1129
Compound Name TRIFLURIDINE
ChEMBL Synonyms TRIHERPINE | VIROPTIC | TRIFLURIDINE | TRIFLURIDINE | T.F.T.
Max Phase 4 (Approved)
Trade Names TRIFLURIDINE | VIROPTIC | T.F.T. | TRIHERPINE
Molecular Formula C10H11F3N2O5

Additional synonyms for CHEMBL1129 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES OC[C@H]1O[C@H](C[C@@H]1O)N2C=C(C(=O)NC2=O)C(F)(F)F
Standard InChI InChI=1S/C10H11F3N2O5/c11-10(12,13)4-2-15(9(19)14-8(4)18)7-1 ...
Download InChI
Standard InChI Key VSQQQLOSPVPRAZ-RRKCRQDMSA-N

Sources

  • British National Formulary
  • Orange Book
  • PubChem BioAssays
  • Scientific Literature
  • TP-search Transporter Database
  • USP Dictionary of USAN and International Drug Names
  • WHO Anatomical Therapeutic Chemical Classification

Alternate Forms of Compound in ChEMBL


CHEMBL1129

Molecule Features

CHEMBL1129 compound icon
Drug Type:Natural Product-derived Rule of Five:Y First In Class:N Chirality:Single Stereoisomer Prodrug:N Oral:Y Parenteral:N Topical:Y Black Box:N Availability Type:Prescription-only

Mechanism of Action

Mechanism of Action ChEMBL Target References
DNA inhibitor DNA ISBN PubMed PubMed PubMed PubMed

Indications

MESH Heading MESH ID EFO ID EFO Term Max phase for indication References
Colorectal NeoplasmsD015179EFO:0005842colorectal cancer4FDA
Colorectal NeoplasmsD015179EFO:0000365colorectal adenocarcinoma4DailyMed
NeoplasmsD009369EFO:0000616neoplasm4ATC
ClinicalTrials
Rectal NeoplasmsD012004EFO:1000657rectum cancer1ClinicalTrials

Clinical Data

ClinicalTrials.gov TRIFLURIDINE
The Cochrane Collaboration TRIFLURIDINE

Compound Bioactivity Summary

Compound Assay Summary

Compound Target Summary

Target Predictions

The two tables below display ChEMBL single-protein targets which are predicted to interact with CHEMBL1129. A 1uM and 10 uM cut-off have been applied to ChEMBL bioactivity data used to generate the respective models and the yellow coloured rows correspond to genuine predictions, i.e. targets not included in the original training set for this compound.


1uM


ChEMBL_ID Target Name Organism Score
CHEMBL1820 Thymidine kinase Human herpesvirus 1 (strain SC16) (HHV-1) (Human herpes simplex virus1) 1.000
CHEMBL3415 Thymidine kinase Human herpesvirus 2 1.000
CHEMBL5328 Thymidylate synthase Lactobacillus casei 1.000
CHEMBL2361 Thymidylate kinase Mycobacterium tuberculosis 0.999
CHEMBL4714 Pyrimidinergic receptor P2Y6 Homo sapiens 0.998
CHEMBL247 Human immunodeficiency virus type 1 reverse transcriptase Human immunodeficiency virus 1 0.997
CHEMBL318 Adenosine A1 receptor Rattus norvegicus 0.995
CHEMBL4398 Purinergic receptor P2Y2 Homo sapiens 0.980
CHEMBL2304404 Adenosine A1 receptor Cavia porcellus 0.965
CHEMBL1871 Androgen Receptor Homo sapiens 0.446
CHEMBL1293237 Bloom syndrome protein Homo sapiens 0.387



10uM


ChEMBL_ID Target Name Organism Score
CHEMBL1820 Thymidine kinase Human herpesvirus 1 (strain SC16) (HHV-1) (Human herpes simplex virus1) 1.000
CHEMBL2883 Thymidine kinase, cytosolic Homo sapiens 1.000
CHEMBL2361 Thymidylate kinase Mycobacterium tuberculosis 1.000
CHEMBL3415 Thymidine kinase Human herpesvirus 2 1.000
CHEMBL5328 Thymidylate synthase Lactobacillus casei 1.000
CHEMBL4580 Thymidine kinase, mitochondrial Homo sapiens 1.000
CHEMBL1795127 Thymidine kinase Human herpesvirus 1 1.000
CHEMBL3106 Thymidine phosphorylase Homo sapiens 1.000
CHEMBL4714 Pyrimidinergic receptor P2Y6 Homo sapiens 1.000
CHEMBL4398 Purinergic receptor P2Y2 Homo sapiens 1.000
CHEMBL4518 Purinergic receptor P2Y14 Homo sapiens 1.000
CHEMBL247 Human immunodeficiency virus type 1 reverse transcriptase Human immunodeficiency virus 1 1.000
CHEMBL2366516 Reverse transcriptase Human immunodeficiency virus 1 0.999
CHEMBL4696 Glycogen phosphorylase, muscle form Oryctolagus cuniculus 0.999
CHEMBL318 Adenosine A1 receptor Rattus norvegicus 0.996
CHEMBL2123 Pyrimidinergic receptor P2Y4 Homo sapiens 0.991
CHEMBL1871 Androgen Receptor Homo sapiens 0.978
CHEMBL5921 Bifunctional protein NCOAT Homo sapiens 0.924
CHEMBL1828 DNA polymerase alpha subunit Homo sapiens 0.771
CHEMBL2304404 Adenosine A1 receptor Cavia porcellus 0.688

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
296.2 296.062 -0.8 2 104.55 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
6 3 0 7 3 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
7.75 - -.02 -.2 1 20 0.66

Structural Alerts

There are 2 structural alerts for CHEMBL1129. To view alerts please click here.

Compound Cross References

ATC L - ANTINEOPLASTIC AND IMMUNOMODULATING AGENTS
L01 - ANTINEOPLASTIC AGENTS
L01B - ANTIMETABOLITES
L01BC - Pyrimidine analogues
L01BC59 - trifluridine, combinations

S - SENSORY ORGANS
S01 - OPHTHALMOLOGICALS
S01A - ANTIINFECTIVES
S01AD - Antivirals
S01AD02 - trifluridine

ChemSpider ChemSpider:VSQQQLOSPVPRAZ-RRKCRQDMSA-N
DailyMed trifluridine
PubChem SID: 131404691 SID: 144205964 SID: 170464911 SID: 26748925 SID: 56422883 SID: 8139891
Wikipedia Trifluridine

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1129



ACToR 70-00-8
BindingDB 50132298
Brenda 91973 209608 210497 42444
ChEBI 75179
DrugBank DB00432
DrugCentral 2743
eMolecules 594732 1971040
EPA CompTox Dashboard DTXSID4046602
FDA SRS RMW9V5RW38
Guide to Pharmacology 8697
Human Metabolome Database HMDB0014576
IBM Patent System 59EECE9019F22FA8C8CB48DEE87DB28C
LINCS LSM-5217
MolPort MolPort-003-959-693
Nikkaji J2.814B
PharmGKB PA451775
PubChem 6256
PubChem: Drugs of the Future 12014784
PubChem: Thomson Pharma 14751529 14849367
Selleck Trifluridine(Viroptic)
SureChEMBL SCHEMBL3479
ZINC ZINC000003842753

UniChem REST Service Call:
https://www.ebi.ac.uk/unichem/rest/verbose_inchikey/VSQQQLOSPVPRAZ-RRKCRQDMSA-N spacer
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